N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine

C24H31N5 — CID 70882348

IUPACN'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine
SMILESCc1ccc(CCNc2nccc(-c3cccc(C(C)NCCCN)c3)n2)cc1
InChIInChI=1S/C24H31N5/c1-18-7-9-20(10-8-18)11-15-27-24-28-16-12-23(29-24)22-6-3-5-21(17-22)19(2)26-14-4-13-25/h3,5-10,12,16-17,19,26H,4,11,13-15,25H2,1-2H3,(H,27,28,29)
InChIKeyKGXYAGKRQDYHKU-UHFFFAOYSA-N
MW389.55 g/mol
LogP4.11
Rot. Bonds10

About N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine

N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine (PubChem CID 70882348) has the molecular formula C24H31N5 and a molecular weight of 389.55 g/mol. Its IUPAC name is N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine
PubChem CID70882348
Molecular FormulaC24H31N5
Molecular Weight389.55 g/mol
Exact Mass389.26
IUPAC NameN'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine
SMILESCc1ccc(CCNc2nccc(-c3cccc(C(C)NCCCN)c3)n2)cc1
InChIInChI=1S/C24H31N5/c1-18-7-9-20(10-8-18)11-15-27-24-28-16-12-23(29-24)22-6-3-5-21(17-22)19(2)26-14-4-13-25/h3,5-10,12,16-17,19,26H,4,11,13-15,25H2,1-2H3,(H,27,28,29)
InChIKeyKGXYAGKRQDYHKU-UHFFFAOYSA-N
XLogP4.11
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[4-[3-(dimethoxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 67045057
N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine
CID 117224364
1-[3-[2-[3-(4-methylphenyl)propyl]pyrimidin-4-yl]phenyl]ethanol
CID 157341167
4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603652
4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine
CID 59341063
N'-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 103278920
N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 18342778
N'-[4-(3-ethylphenyl)pyrimidin-2-yl]-N-pyridin-2-ylethane-1,2-diamine
CID 70159710
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylpropan-1-amine
CID 81363177
(1R)-1-(3-methylphenyl)-N-(2-phenylethyl)ethanamine
CID 81364217
N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893840
N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide
CID 58199590

Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine?
The IUPAC name of N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine (CID 70882348) is N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine is Cc1ccc(CCNc2nccc(-c3cccc(C(C)NCCCN)c3)n2)cc1.
What is the InChIKey of N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine?
The InChIKey is KGXYAGKRQDYHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5/c1-18-7-9-20(10-8-18)11-15-27-24-28-16-12-23(29-24)22-6-3-5-21(17-22)19(2)26-14-4-13-25/h3,5-10,12,16-17,19,26H,4,11,13-15,25H2,1-2H3,(H,27,28,29).
What are the key properties of N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine?
N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine has a molecular weight of 389.55 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine is sourced from PubChem (CID 70882348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).